Subject: Specific Buckingham parameters in Tinker

From: Didier MATHIEU <[email-masked]>
Date: Mon, 10 Jul 2000 10:07:56 +0200

Hello,

As a first step in the modelling of a family of organic crystals, I
consider using the simple Buckingham potential of Gavezzotti and
Filippini (in: Computational Approaches in Supramolecular Chemistry,
G. Wipff, ed. Kluwer, pp. 51-62 (1994)).
However, the A,B,C parameters in the expression E=Aexp(-BR)-C/R^6 do not
obey the usual combinations rules.
On the other hand, it seems that the Tinker program I use does expect
such rules.
Is it nonetheless possible to specify independent A,B,C parameters for
each atom pair to the program, or is it necessary to modify the programs
in order to introduce the extra degree of freedom required ?

Sincerely yours.

--
Didier MATHIEU
CEA - Le Ripault, BP 16
37260 Monts (France)
Tel. 33(0)2.47.34.41.85